N-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide

C12H16ClN3O — CID 102922761

IUPACN-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide
SMILESO=C(NCC1CCCCC1Cl)c1cncnc1
InChIInChI=1S/C12H16ClN3O/c13-11-4-2-1-3-9(11)7-16-12(17)10-5-14-8-15-6-10/h5-6,8-9,11H,1-4,7H2,(H,16,17)
InChIKeyKIYNFMFZGIEKKG-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.00
Rot. Bonds3

About N-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide

N-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide (PubChem CID 102922761) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is N-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide
PubChem CID102922761
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC NameN-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide
SMILESO=C(NCC1CCCCC1Cl)c1cncnc1
InChIInChI=1S/C12H16ClN3O/c13-11-4-2-1-3-9(11)7-16-12(17)10-5-14-8-15-6-10/h5-6,8-9,11H,1-4,7H2,(H,16,17)
InChIKeyKIYNFMFZGIEKKG-UHFFFAOYSA-N
XLogP2.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(bromomethyl)cyclopentyl]methyl]pyrimidine-5-carboxamide
CID 102922809
N-[(2-chlorocyclopentyl)methyl]pyridazine-4-carboxamide
CID 104672632
3-chloro-N-[(2-chlorocyclohexyl)methyl]benzamide
CID 114301647
4-tert-butyl-N-[(2-chlorocyclopentyl)methyl]benzamide
CID 114303084
N-[(2-chlorocyclopentyl)methyl]-3,4-dihydroxybenzamide
CID 107729007
N-[(2-chlorocyclopentyl)methyl]thiophene-3-carboxamide
CID 114303164
N-[(2-chlorocyclopentyl)methyl]-4-cyanobenzamide
CID 114303029
5-chloro-N-[(2-chlorocyclopentyl)methyl]pyridine-2-carboxamide
CID 114303054
N-[(1-cyclohexylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxamide
CID 122564823
N-[(2-chlorocyclopentyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 114303022
N-[(3-aminocyclopentyl)methyl]pyrimidine-5-carboxamide
CID 106121781
N-[(3-hydroxycyclopentyl)methyl]pyrimidine-5-carboxamide
CID 103280499

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide (CID 102922761) is N-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide is O=C(NCC1CCCCC1Cl)c1cncnc1.
What is the InChIKey of N-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is KIYNFMFZGIEKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-11-4-2-1-3-9(11)7-16-12(17)10-5-14-8-15-6-10/h5-6,8-9,11H,1-4,7H2,(H,16,17).
What are the key properties of N-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide?
N-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 253.73 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclohexyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 102922761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).